>compound Pelargonin_Pelargonin
#instrument UPLC Q-Tof Premier, Waters
>formula C27H31O15
#smiles O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1
#RECORD LC-ESI-QTOF_train_data/PR100645.txt;LC-ESI-QTOF_train_data/PR100232.txt
>charge -1
>ionization [M-2H]-
>parentmass 593.15066

>collision 5-60
147.0095 62.36
239.0372 33.4
267.0312 124.4
268.0381 57.95
269.047 358.6
430.0922 41.55
431.1004 233.4
593.1506 92.93

>collision 5-60
271.0614 5409.0
433.1137 813.0
595.1663 1051.0

